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A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and…
Correlated oxides, such as BiMnO$_3$ and LaMnO$_3$, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some without a clear order parameter. The quantitative…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
We apply the recently developed extremely correlated Fermi liquid theory to the Anderson impurity model, in the extreme correlation limit. We develop an expansion in a parameter \lambda, related to n_d, the average occupation of the…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
Based on its condensed-matter properties, crystal structure, and metallurgy, which includes a phase diagram with six allotropic phases, plutonium is one of the most complicated pure elements in its solid state. Its anomalous properties,…
Anderson localization is a fundamental phenomenon in disordered quantum systems, where transport is suppressed by wave interference from extensive randomness. Moving beyond traditional multi-impurity scenarios, we investigate…
We study the growth of entanglement entropy and bond dimension with time in density matrix renormalization group simulations of the periodically driven single-impurity Anderson model. The growth of entanglement entropy is found to be…
We investigate the mixed-valent regime of a two-configuration Anderson impurity model for uranium ions, with separate quadrupolar and magnetic doublets. With a new Monte Carlo approach and the non-crossing approximation we find: (i) A…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…
We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…
We develop analytical tools and numerical methods for time evolving the total density matrix of the finite-size Anderson model. The model is composed of two finite metal grains, each prepared in canonical states of differing chemical…
We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the…